[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone

C22H23FN2O5 — CID 163402424

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
SMILESO=C([C@H]1CC[C@@](CO)([N+](=O)[O-])CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O5/c23-17-7-5-16(6-8-17)20-18-4-2-1-3-15(18)10-12-24(20)21(27)19-9-11-22(13-26,14-30-19)25(28)29/h1-8,19-20,26H,9-14H2/t19-,20+,22+/m1/s1
InChIKeyPGVCOBXYIDZASI-URVUXULASA-N
MW414.43 g/mol
LogP2.49
Rot. Bonds4

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone (PubChem CID 163402424) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
PubChem CID163402424
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
SMILESO=C([C@H]1CC[C@@](CO)([N+](=O)[O-])CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O5/c23-17-7-5-16(6-8-17)20-18-4-2-1-3-15(18)10-12-24(20)21(27)19-9-11-22(13-26,14-30-19)25(28)29/h1-8,19-20,26H,9-14H2/t19-,20+,22+/m1/s1
InChIKeyPGVCOBXYIDZASI-URVUXULASA-N
XLogP2.49
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone
CID 163402238
(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid
CID 175484973
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone
CID 156795915
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone
CID 170536958
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamic acid
CID 170451480
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451487
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone
CID 170451465
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone
CID 167111348

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone (CID 163402424) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone is O=C([C@H]1CC[C@@](CO)([N+](=O)[O-])CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone?
The InChIKey is PGVCOBXYIDZASI-URVUXULASA-N. The full InChI is InChI=1S/C22H23FN2O5/c23-17-7-5-16(6-8-17)20-18-4-2-1-3-15(18)10-12-24(20)21(27)19-9-11-22(13-26,14-30-19)25(28)29/h1-8,19-20,26H,9-14H2/t19-,20+,22+/m1/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone has a molecular weight of 414.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,5S)-5-(hydroxymethyl)-5-nitrooxan-2-yl]methanone is sourced from PubChem (CID 163402424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).